REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1aci_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTFITKTPPA AVLLKKAAGI ESGSGEPNRN KVATIKRDKV REIAELKMPD DATA SEQUENCE LNAASIEAAM RMIEGTARSM GIVVED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.483 4.480 0.005 0.000 0.000 1 M C 0.000 176.348 176.300 0.079 0.000 0.000 1 M CA 0.000 55.310 55.300 0.017 0.000 0.000 1 M CB 0.000 32.610 32.600 0.016 0.000 0.000 2 T N 1.782 116.388 114.554 0.088 0.000 2.891 2 T HA -0.036 4.377 4.350 0.104 0.000 0.258 2 T C -1.010 173.854 174.700 0.274 0.000 0.942 2 T CA 1.198 63.375 62.100 0.129 0.000 1.200 2 T CB -0.837 68.086 68.868 0.092 0.000 0.922 2 T HN -0.305 7.970 8.240 0.058 0.000 0.585 3 F N 7.318 127.268 119.950 -0.000 0.000 2.646 3 F HA 0.215 4.742 4.527 -0.000 0.000 0.336 3 F C -1.481 174.319 175.800 -0.000 0.000 1.437 3 F CA -0.632 57.368 58.000 -0.000 0.000 1.142 3 F CB 0.758 39.758 39.000 -0.000 0.000 1.530 3 F HN 0.075 8.514 8.300 0.232 0.000 0.591 4 I N 1.718 122.249 120.570 -0.065 0.000 2.882 4 I HA 0.180 4.254 4.170 -0.160 0.000 0.298 4 I C -1.550 174.514 176.117 -0.088 0.000 1.462 4 I CA -0.805 60.438 61.300 -0.094 0.000 1.000 4 I CB 2.039 40.029 38.000 -0.018 0.000 1.340 4 I HN -0.329 7.867 8.210 -0.023 0.000 0.462 5 T N 4.477 118.977 114.554 -0.090 0.000 2.636 5 T HA -0.155 4.148 4.350 -0.078 0.000 0.348 5 T C -0.307 174.370 174.700 -0.038 0.000 1.076 5 T CA 0.576 62.636 62.100 -0.066 0.000 1.064 5 T CB 0.935 69.770 68.868 -0.055 0.000 0.995 5 T HN -0.112 8.070 8.240 -0.096 0.000 0.547 6 K N 0.716 121.099 120.400 -0.029 0.000 2.285 6 K HA -0.217 4.096 4.320 -0.012 0.000 0.255 6 K C -0.548 176.044 176.600 -0.012 0.000 1.000 6 K CA 1.248 57.526 56.287 -0.016 0.000 0.887 6 K CB 0.235 32.727 32.500 -0.014 0.000 0.997 6 K HN 0.108 8.339 8.250 -0.033 0.000 0.510 7 T N -2.295 112.255 114.554 -0.006 0.000 0.564 7 T HA -0.257 4.092 4.350 -0.002 0.000 0.771 7 T C -2.223 172.476 174.700 -0.002 0.000 0.992 7 T CA -0.169 61.929 62.100 -0.004 0.000 4.064 7 T CB -0.793 68.071 68.868 -0.006 0.000 2.295 7 T HN -0.052 8.185 8.240 -0.004 0.000 0.396 8 P HA 0.292 4.717 4.420 0.007 0.000 0.277 8 P C -2.146 175.156 177.300 0.004 0.000 1.271 8 P CA -1.494 61.609 63.100 0.005 0.000 0.795 8 P CB -0.495 31.210 31.700 0.007 0.000 1.101 9 P HA 0.108 4.530 4.420 0.003 0.000 0.276 9 P C 0.094 177.397 177.300 0.004 0.000 1.252 9 P CA -0.845 62.258 63.100 0.005 0.000 0.802 9 P CB 0.774 32.479 31.700 0.008 0.000 1.035 10 A N 1.941 124.763 122.820 0.003 0.000 1.832 10 A HA -0.243 4.078 4.320 0.003 0.000 0.214 10 A C 1.804 179.390 177.584 0.004 0.000 1.204 10 A CA 2.971 55.010 52.037 0.003 0.000 0.606 10 A CB -0.803 18.198 19.000 0.002 0.000 0.849 10 A HN 0.291 8.443 8.150 0.003 0.000 0.445 11 A N -0.558 122.265 122.820 0.004 0.000 1.909 11 A HA -0.246 4.076 4.320 0.004 0.000 0.221 11 A C 2.213 179.800 177.584 0.006 0.000 1.223 11 A CA 3.103 55.143 52.037 0.005 0.000 0.658 11 A CB -1.281 17.722 19.000 0.006 0.000 0.831 11 A HN 0.244 8.396 8.150 0.004 0.000 0.462 12 V N -1.323 118.595 119.914 0.007 0.000 2.332 12 V HA -0.424 3.701 4.120 0.007 0.000 0.248 12 V C 2.064 178.162 176.094 0.006 0.000 1.055 12 V CA 2.733 65.037 62.300 0.008 0.000 1.038 12 V CB -0.656 31.173 31.823 0.010 0.000 0.651 12 V HN -0.002 8.192 8.190 0.007 0.000 0.450 13 L N -1.219 120.007 121.223 0.006 0.000 1.943 13 L HA -0.451 3.892 4.340 0.005 0.000 0.215 13 L C 2.173 179.046 176.870 0.004 0.000 1.074 13 L CA 3.521 58.364 54.840 0.005 0.000 0.759 13 L CB -0.282 41.779 42.059 0.004 0.000 0.888 13 L HN -0.984 7.165 8.230 0.006 0.084 0.433 14 L N -3.349 117.876 121.223 0.003 0.000 2.197 14 L HA -0.476 3.866 4.340 0.003 0.000 0.215 14 L C 2.097 178.969 176.870 0.003 0.000 1.095 14 L CA 3.179 58.020 54.840 0.003 0.000 0.764 14 L CB -0.478 41.582 42.059 0.003 0.000 0.897 14 L HN -0.434 7.798 8.230 0.003 0.000 0.436 15 K N -2.172 118.230 120.400 0.004 0.000 2.025 15 K HA -0.292 4.031 4.320 0.004 0.000 0.207 15 K C 2.541 179.144 176.600 0.004 0.000 1.049 15 K CA 2.981 59.271 56.287 0.004 0.000 0.933 15 K CB -0.456 32.047 32.500 0.005 0.000 0.714 15 K HN -0.717 7.379 8.250 0.004 0.156 0.438 16 K N -1.374 119.028 120.400 0.004 0.000 2.442 16 K HA -0.234 4.089 4.320 0.004 0.000 0.198 16 K C 1.557 178.159 176.600 0.003 0.000 1.042 16 K CA 2.020 58.309 56.287 0.004 0.000 0.958 16 K CB -0.247 32.255 32.500 0.005 0.000 0.766 16 K HN -0.307 7.865 8.250 0.005 0.081 0.474 17 A N -1.927 120.895 122.820 0.003 0.000 1.898 17 A HA -0.135 4.186 4.320 0.002 0.000 0.216 17 A C 1.214 178.799 177.584 0.002 0.000 1.181 17 A CA 2.281 54.320 52.037 0.003 0.000 0.620 17 A CB -0.783 18.218 19.000 0.002 0.000 0.819 17 A HN -0.588 7.376 8.150 0.003 0.188 0.442 18 A N -4.209 118.613 122.820 0.002 0.000 2.084 18 A HA -0.177 4.144 4.320 0.002 0.000 0.221 18 A C 0.688 178.273 177.584 0.002 0.000 1.161 18 A CA 1.024 53.063 52.037 0.002 0.000 0.653 18 A CB -0.067 18.934 19.000 0.002 0.000 0.802 18 A HN -0.581 7.570 8.150 0.003 0.000 0.457 19 G N -3.415 105.387 108.800 0.002 0.000 2.135 19 G HA2 -0.236 3.725 3.960 0.002 0.000 0.183 19 G HA3 -0.236 3.725 3.960 0.002 0.000 0.183 19 G C 0.319 175.220 174.900 0.002 0.000 1.004 19 G CA -0.223 44.878 45.100 0.002 0.000 0.677 19 G HN -0.614 7.514 8.290 0.003 0.164 0.512 20 I N -1.428 119.144 120.570 0.003 0.000 2.236 20 I HA -0.486 3.685 4.170 0.002 0.000 0.249 20 I C 0.604 176.723 176.117 0.003 0.000 1.102 20 I CA 2.875 64.177 61.300 0.003 0.000 1.365 20 I CB 0.136 38.138 38.000 0.003 0.000 1.051 20 I HN -0.322 7.889 8.210 0.003 0.000 0.420 21 E N 0.161 120.362 120.200 0.003 0.000 2.127 21 E HA 0.066 4.418 4.350 0.003 0.000 0.262 21 E C -1.247 175.354 176.600 0.003 0.000 1.144 21 E CA -0.471 55.931 56.400 0.003 0.000 1.144 21 E CB -0.705 28.997 29.700 0.004 0.000 1.297 21 E HN 0.176 8.525 8.360 0.003 0.013 0.469 22 S N 0.836 116.538 115.700 0.002 0.000 2.607 22 S HA 0.243 4.715 4.470 0.002 0.000 0.273 22 S C 0.386 174.987 174.600 0.002 0.000 1.148 22 S CA -0.297 57.904 58.200 0.002 0.000 0.833 22 S CB 2.253 65.454 63.200 0.002 0.000 1.130 22 S HN -0.630 7.638 8.310 0.002 0.044 0.470 23 G N 0.632 109.433 108.800 0.001 0.000 2.496 23 G HA2 -0.085 3.876 3.960 0.001 0.000 0.214 23 G HA3 -0.085 3.876 3.960 0.001 0.000 0.214 23 G C 0.146 175.047 174.900 0.001 0.000 1.234 23 G CA 0.797 45.898 45.100 0.001 0.000 0.807 23 G HN 0.312 8.603 8.290 0.001 0.000 0.543 24 S N -0.025 115.675 115.700 0.001 0.000 4.159 24 S HA -0.394 4.077 4.470 0.001 0.000 0.538 24 S C 0.551 175.152 174.600 0.001 0.000 1.759 24 S CA 1.964 60.164 58.200 0.001 0.000 4.135 24 S CB -0.208 62.992 63.200 0.001 0.000 0.922 24 S HN 0.102 8.412 8.310 0.001 0.000 0.455 25 G N 1.924 110.725 108.800 0.001 0.000 1.674 25 G HA2 -0.188 3.773 3.960 0.001 0.000 0.192 25 G HA3 -0.188 3.773 3.960 0.001 0.000 0.192 25 G C -2.108 172.792 174.900 0.001 0.000 1.551 25 G CA -0.592 44.508 45.100 0.001 0.000 1.320 25 G HN 0.029 8.319 8.290 0.001 0.000 0.432 26 E N 4.606 124.806 120.200 0.001 0.000 2.485 26 E HA -0.042 4.309 4.350 0.001 0.000 0.266 26 E C -1.618 174.982 176.600 0.001 0.000 1.090 26 E CA -1.333 55.067 56.400 0.001 0.000 0.987 26 E CB -0.213 29.487 29.700 0.001 0.000 0.974 26 E HN 0.236 8.596 8.360 0.001 0.000 0.455 27 P HA 0.087 4.507 4.420 0.001 0.000 0.280 27 P C -1.134 176.166 177.300 0.001 0.000 1.300 27 P CA -0.335 62.765 63.100 0.001 0.000 0.785 27 P CB 0.282 31.982 31.700 0.001 0.000 0.874 28 N N 3.343 122.043 118.700 0.001 0.000 2.575 28 N HA 0.069 4.809 4.740 0.001 0.000 0.275 28 N C -1.224 174.287 175.510 0.001 0.000 1.202 28 N CA -0.190 52.861 53.050 0.001 0.000 0.945 28 N CB -0.048 38.440 38.487 0.001 0.000 1.247 28 N HN 0.299 8.679 8.380 0.001 0.000 0.510 29 R N -0.973 119.528 120.500 0.001 0.000 2.531 29 R HA 0.227 4.568 4.340 0.001 0.000 0.293 29 R C -1.183 175.117 176.300 0.001 0.000 1.124 29 R CA 0.207 56.308 56.100 0.001 0.000 0.945 29 R CB 0.791 31.092 30.300 0.001 0.000 1.195 29 R HN -0.695 7.484 8.270 0.001 0.092 0.433 30 N N 2.445 121.146 118.700 0.001 0.000 2.587 30 N HA -0.038 4.703 4.740 0.001 0.000 0.341 30 N C -0.232 175.279 175.510 0.001 0.000 0.585 30 N CA 0.699 53.749 53.050 0.001 0.000 1.401 30 N CB 0.868 39.355 38.487 0.001 0.000 1.700 30 N HN 0.281 8.662 8.380 0.001 0.000 1.698 31 K N 0.251 120.651 120.400 0.001 0.000 2.526 31 K HA 0.251 4.571 4.320 0.001 0.000 0.256 31 K C -0.611 175.989 176.600 0.001 0.000 1.035 31 K CA -1.218 55.069 56.287 0.001 0.000 1.011 31 K CB 1.004 33.504 32.500 0.001 0.000 1.343 31 K HN -0.342 7.908 8.250 0.001 0.000 0.510 32 V N 1.114 121.029 119.914 0.001 0.000 2.400 32 V HA -0.166 3.955 4.120 0.001 0.000 0.263 32 V C -0.351 175.743 176.094 0.001 0.000 1.026 32 V CA 0.510 62.811 62.300 0.001 0.000 1.077 32 V CB -2.143 29.680 31.823 0.001 0.000 1.054 32 V HN 0.060 8.250 8.190 0.001 0.000 0.477 33 A N 10.700 133.521 122.820 0.001 0.000 2.239 33 A HA 0.530 4.851 4.320 0.001 0.000 0.303 33 A C -1.451 176.134 177.584 0.001 0.000 1.114 33 A CA -0.151 51.887 52.037 0.001 0.000 0.871 33 A CB 1.587 20.588 19.000 0.001 0.000 1.201 33 A HN 0.373 8.523 8.150 0.001 0.000 0.506 34 T N -3.541 111.014 114.554 0.001 0.000 2.932 34 T HA 0.762 5.285 4.350 0.001 -0.173 0.318 34 T C -0.422 174.279 174.700 0.001 0.000 1.265 34 T CA -0.692 61.409 62.100 0.001 0.000 1.036 34 T CB 2.560 71.429 68.868 0.001 0.000 1.209 34 T HN -0.112 8.129 8.240 0.001 0.000 0.484 35 I N -3.200 117.370 120.570 0.001 0.000 3.619 35 I HA 0.554 4.725 4.170 0.001 0.000 0.284 35 I C -1.509 174.609 176.117 0.001 0.000 1.240 35 I CA -2.096 59.205 61.300 0.001 0.000 1.016 35 I CB 2.171 40.172 38.000 0.001 0.000 1.374 35 I HN 0.294 8.504 8.210 0.001 0.000 0.553 36 K N -0.849 119.552 120.400 0.001 0.000 2.132 36 K HA 0.362 4.683 4.320 0.001 0.000 0.241 36 K C 1.333 177.933 176.600 0.001 0.000 1.000 36 K CA -0.654 55.633 56.287 0.001 0.000 0.911 36 K CB 1.553 34.053 32.500 0.001 0.000 1.093 36 K HN 0.226 8.477 8.250 0.001 0.000 0.460 37 R N 0.629 121.129 120.500 0.001 0.000 2.200 37 R HA -0.142 4.199 4.340 0.001 0.000 0.208 37 R C 0.645 176.945 176.300 0.001 0.000 1.033 37 R CA 2.662 58.762 56.100 0.001 0.000 1.000 37 R CB -0.343 29.957 30.300 0.001 0.000 0.906 37 R HN 0.545 8.815 8.270 0.001 0.000 0.462 38 D N -1.038 119.362 120.400 0.001 0.000 2.172 38 D HA -0.321 4.320 4.640 0.001 0.000 0.196 38 D C 1.712 178.013 176.300 0.001 0.000 0.999 38 D CA 3.234 57.234 54.000 0.001 0.000 0.856 38 D CB -1.247 39.554 40.800 0.001 0.000 0.934 38 D HN 0.136 8.481 8.370 0.001 0.025 0.453 39 K N -1.160 119.240 120.400 0.001 0.000 2.032 39 K HA -0.262 4.059 4.320 0.001 0.000 0.209 39 K C 2.094 178.694 176.600 0.001 0.000 1.048 39 K CA 2.660 58.948 56.287 0.001 0.000 0.927 39 K CB -0.590 31.910 32.500 0.001 0.000 0.712 39 K HN -0.467 7.772 8.250 0.001 0.012 0.441 40 V N -2.567 117.348 119.914 0.001 0.000 2.688 40 V HA -0.377 3.744 4.120 0.001 0.000 0.256 40 V C 1.878 177.972 176.094 0.001 0.000 1.084 40 V CA 2.592 64.892 62.300 0.001 0.000 1.103 40 V CB -0.984 30.839 31.823 0.001 0.000 0.688 40 V HN -0.266 7.840 8.190 0.001 0.085 0.480 41 R N -0.947 119.553 120.500 0.001 0.000 2.080 41 R HA -0.281 4.060 4.340 0.000 0.000 0.222 41 R C 1.991 178.291 176.300 0.000 0.000 1.107 41 R CA 3.225 59.325 56.100 0.000 0.000 0.980 41 R CB 0.102 30.402 30.300 0.000 0.000 0.879 41 R HN -0.431 7.670 8.270 0.001 0.169 0.439 42 E N 0.554 120.755 120.200 0.001 0.000 2.017 42 E HA -0.252 4.098 4.350 0.000 0.000 0.193 42 E C 2.324 178.924 176.600 0.001 0.000 0.997 42 E CA 2.754 59.155 56.400 0.001 0.000 0.804 42 E CB -0.680 29.020 29.700 0.001 0.000 0.757 42 E HN -0.411 7.877 8.360 0.001 0.073 0.448 43 I N -1.050 119.521 120.570 0.001 0.000 2.127 43 I HA -0.503 3.668 4.170 0.001 0.000 0.241 43 I C 1.825 177.942 176.117 0.000 0.000 1.075 43 I CA 3.788 65.088 61.300 0.001 0.000 1.334 43 I CB -0.312 37.689 38.000 0.001 0.000 1.040 43 I HN -0.265 7.945 8.210 0.001 0.000 0.405 44 A N -3.317 119.504 122.820 0.000 0.000 2.076 44 A HA -0.345 3.975 4.320 0.000 0.000 0.220 44 A C 1.642 179.226 177.584 -0.000 0.000 1.160 44 A CA 2.820 54.857 52.037 0.000 0.000 0.653 44 A CB -0.823 18.177 19.000 0.000 0.000 0.801 44 A HN -0.442 7.708 8.150 0.001 0.000 0.455 45 E N -1.933 118.267 120.200 -0.000 0.000 2.112 45 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 45 E C 1.656 178.256 176.600 -0.000 0.000 0.979 45 E CA 1.591 57.991 56.400 -0.000 0.000 0.814 45 E CB 0.099 29.799 29.700 -0.000 0.000 0.762 45 E HN -0.570 7.616 8.360 0.000 0.175 0.460 46 L N -1.927 119.296 121.223 -0.000 0.000 2.418 46 L HA -0.112 4.228 4.340 -0.001 0.000 0.218 46 L C 1.166 178.036 176.870 -0.001 0.000 1.125 46 L CA 1.387 56.227 54.840 -0.000 0.000 0.835 46 L CB 0.946 43.005 42.059 -0.000 0.000 0.953 46 L HN -0.536 7.604 8.230 -0.000 0.090 0.454 47 K N -2.727 117.672 120.400 -0.001 0.000 2.447 47 K HA 0.140 4.459 4.320 -0.001 0.000 0.205 47 K C 0.263 176.863 176.600 -0.001 0.000 1.059 47 K CA -0.697 55.589 56.287 -0.001 0.000 1.065 47 K CB 0.508 33.008 32.500 -0.001 0.000 0.885 47 K HN -0.262 7.847 8.250 -0.000 0.140 0.545 48 M N 0.191 119.791 119.600 -0.001 0.000 2.113 48 M HA -0.213 4.257 4.480 -0.001 0.009 0.255 48 M C -1.815 174.484 176.300 -0.001 0.000 1.073 48 M CA 3.666 58.966 55.300 -0.001 0.000 1.091 48 M CB -1.503 31.096 32.600 -0.001 0.000 1.309 48 M HN -0.774 7.346 8.290 -0.001 0.169 0.407 49 P HA 0.050 4.469 4.420 -0.002 0.000 0.273 49 P C -1.443 175.855 177.300 -0.002 0.000 1.428 49 P CA 0.084 63.182 63.100 -0.002 0.000 0.995 49 P CB -1.105 30.594 31.700 -0.002 0.000 1.286 50 D N 3.606 124.005 120.400 -0.002 0.000 1.549 50 D HA 0.020 4.658 4.640 -0.003 0.000 0.673 50 D C -0.796 175.503 176.300 -0.002 0.000 0.858 50 D CA 1.554 55.553 54.000 -0.003 0.000 1.191 50 D CB 1.636 42.434 40.800 -0.002 0.000 1.664 50 D HN -0.220 8.149 8.370 -0.002 0.000 0.479 51 L N -1.259 119.963 121.223 -0.002 0.000 3.154 51 L HA 0.555 4.894 4.340 -0.002 0.000 0.266 51 L C -0.677 176.192 176.870 -0.001 0.000 1.300 51 L CA -0.214 54.625 54.840 -0.002 0.000 1.028 51 L CB -0.258 41.800 42.059 -0.001 0.000 1.412 51 L HN -0.562 7.667 8.230 -0.002 0.000 0.564 52 N N -0.313 118.386 118.700 -0.002 0.000 2.686 52 N HA -0.398 4.341 4.740 -0.002 0.000 0.261 52 N C -0.627 174.883 175.510 -0.001 0.000 1.001 52 N CA 0.236 53.285 53.050 -0.001 0.000 0.764 52 N CB -0.731 37.755 38.487 -0.001 0.000 0.898 52 N HN 0.023 8.333 8.380 -0.002 0.069 0.544 53 A N -1.055 121.765 122.820 -0.001 0.000 2.346 53 A HA -0.048 4.271 4.320 -0.001 0.000 0.255 53 A C -0.186 177.398 177.584 -0.001 0.000 1.113 53 A CA 0.167 52.203 52.037 -0.001 0.000 0.798 53 A CB 0.956 19.956 19.000 -0.001 0.000 1.073 53 A HN 0.037 8.187 8.150 -0.001 0.000 0.502 54 A N -1.298 121.522 122.820 -0.001 0.000 1.887 54 A HA -0.109 4.211 4.320 -0.001 0.000 0.212 54 A C -0.025 177.559 177.584 -0.001 0.000 1.198 54 A CA 1.915 53.951 52.037 -0.001 0.000 0.628 54 A CB 0.269 19.269 19.000 -0.000 0.000 0.847 54 A HN 0.362 8.512 8.150 -0.001 0.000 0.449 55 S N -6.391 109.309 115.700 -0.001 0.000 2.138 55 S HA 0.009 4.478 4.470 -0.001 0.000 0.214 55 S C -1.043 173.557 174.600 -0.000 0.000 0.829 55 S CA 0.560 58.759 58.200 -0.000 0.000 1.385 55 S CB 1.560 64.760 63.200 -0.000 0.000 0.905 55 S HN -0.463 7.846 8.310 -0.000 0.000 0.374 56 I N -3.162 117.408 120.570 -0.000 0.000 5.492 56 I HA -0.061 4.108 4.170 -0.000 0.000 0.361 56 I C -0.166 175.951 176.117 -0.000 0.000 1.039 56 I CA 0.959 62.259 61.300 -0.000 0.000 1.680 56 I CB 1.373 39.373 38.000 -0.000 0.000 2.252 56 I HN -0.067 8.143 8.210 -0.000 0.000 0.758 57 E N 2.979 123.179 120.200 -0.000 0.000 2.017 57 E HA -0.413 3.937 4.350 0.000 0.000 0.193 57 E C 0.932 177.532 176.600 -0.000 0.000 0.997 57 E CA 3.681 60.081 56.400 -0.000 0.000 0.804 57 E CB -0.217 29.483 29.700 -0.000 0.000 0.757 57 E HN 0.073 8.433 8.360 -0.000 0.000 0.448 58 A N -2.404 120.416 122.820 -0.000 0.000 1.917 58 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 58 A C 1.657 179.241 177.584 -0.000 0.000 1.182 58 A CA 3.047 55.084 52.037 -0.000 0.000 0.633 58 A CB -0.910 18.090 19.000 -0.000 0.000 0.819 58 A HN 0.240 8.390 8.150 -0.000 0.000 0.448 59 A N -4.429 118.390 122.820 -0.000 0.000 2.067 59 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 59 A C 1.313 178.897 177.584 0.000 0.000 1.158 59 A CA 2.020 54.057 52.037 -0.000 0.000 0.661 59 A CB -0.854 18.146 19.000 -0.000 0.000 0.801 59 A HN 0.101 8.249 8.150 -0.000 0.002 0.452 60 M N -2.117 117.483 119.600 0.000 0.000 2.349 60 M HA -0.263 4.217 4.480 0.000 0.000 0.266 60 M C 1.902 178.202 176.300 0.000 0.000 1.076 60 M CA 3.346 58.646 55.300 0.000 0.000 1.126 60 M CB 0.096 32.696 32.600 0.000 0.000 1.392 60 M HN -0.415 7.713 8.290 0.000 0.163 0.440 61 R N -2.159 118.341 120.500 0.000 0.000 2.193 61 R HA -0.206 4.135 4.340 0.000 0.000 0.213 61 R C 2.496 178.796 176.300 0.001 0.000 1.055 61 R CA 3.091 59.191 56.100 0.000 0.000 0.995 61 R CB -0.166 30.134 30.300 0.000 0.000 0.893 61 R HN -0.317 7.829 8.270 0.000 0.123 0.459 62 M N 0.277 119.877 119.600 0.000 0.000 2.115 62 M HA -0.223 4.257 4.480 0.001 0.000 0.261 62 M C 2.623 178.924 176.300 0.001 0.000 1.079 62 M CA 3.816 59.116 55.300 0.001 0.000 1.143 62 M CB 0.108 32.709 32.600 0.000 0.000 1.332 62 M HN -0.688 7.472 8.290 0.000 0.130 0.421 63 I N -0.831 119.740 120.570 0.001 0.000 2.264 63 I HA -0.470 3.701 4.170 0.001 0.000 0.248 63 I C 1.916 178.034 176.117 0.001 0.000 1.111 63 I CA 3.917 65.218 61.300 0.001 0.000 1.382 63 I CB -0.561 37.439 38.000 0.001 0.000 1.060 63 I HN -0.595 7.615 8.210 0.001 0.000 0.418 64 E N -0.496 119.705 120.200 0.001 0.000 2.017 64 E HA -0.394 3.956 4.350 0.001 0.000 0.193 64 E C 2.647 179.248 176.600 0.001 0.000 0.997 64 E CA 3.059 59.459 56.400 0.001 0.000 0.804 64 E CB -0.355 29.345 29.700 0.001 0.000 0.757 64 E HN -0.625 7.726 8.360 0.001 0.010 0.448 65 G N -4.377 104.424 108.800 0.001 0.000 2.516 65 G HA2 -0.245 3.716 3.960 0.001 0.000 0.221 65 G HA3 -0.245 3.716 3.960 0.001 0.000 0.221 65 G C 1.387 176.288 174.900 0.002 0.000 1.107 65 G CA 2.065 47.166 45.100 0.001 0.000 0.747 65 G HN -0.325 7.965 8.290 0.001 0.000 0.567 66 T N 4.247 118.802 114.554 0.002 0.000 2.814 66 T HA -0.154 4.197 4.350 0.002 0.000 0.254 66 T C 0.795 175.496 174.700 0.002 0.000 1.037 66 T CA 3.368 65.469 62.100 0.002 0.000 1.143 66 T CB -0.092 68.777 68.868 0.002 0.000 0.866 66 T HN -0.530 7.506 8.240 0.001 0.205 0.431 67 A N -0.264 122.557 122.820 0.002 0.000 2.251 67 A HA 0.037 4.358 4.320 0.002 0.000 0.209 67 A C 1.188 178.773 177.584 0.002 0.000 1.187 67 A CA 1.218 53.256 52.037 0.002 0.000 0.823 67 A CB -0.625 18.376 19.000 0.002 0.000 0.846 67 A HN -0.134 8.017 8.150 0.002 0.000 0.486 68 R N -3.629 116.872 120.500 0.002 0.000 2.167 68 R HA 0.148 4.607 4.340 0.001 -0.117 0.201 68 R C 0.813 177.114 176.300 0.002 0.000 1.024 68 R CA 1.164 57.265 56.100 0.001 0.000 1.053 68 R CB 0.961 31.261 30.300 0.001 0.000 0.987 68 R HN -0.193 7.998 8.270 0.002 0.080 0.493 69 S N -3.123 112.578 115.700 0.002 0.000 2.548 69 S HA -0.023 4.448 4.470 0.002 0.000 0.215 69 S C 0.941 175.542 174.600 0.002 0.000 0.976 69 S CA 0.943 59.144 58.200 0.002 0.000 0.908 69 S CB 0.797 63.998 63.200 0.002 0.000 0.781 69 S HN -0.451 7.860 8.310 0.002 0.000 0.519 70 M N -0.391 119.210 119.600 0.002 0.000 2.102 70 M HA -0.105 4.377 4.480 0.003 0.000 0.259 70 M C 0.657 176.958 176.300 0.002 0.000 1.083 70 M CA 2.563 57.864 55.300 0.002 0.000 1.141 70 M CB 0.904 33.505 32.600 0.003 0.000 1.318 70 M HN -0.688 7.555 8.290 0.002 0.048 0.421 71 G N -2.251 106.550 108.800 0.002 0.000 3.125 71 G HA2 0.039 4.001 3.960 0.002 0.000 0.136 71 G HA3 0.039 4.001 3.960 0.002 0.000 0.136 71 G C -0.272 174.629 174.900 0.002 0.000 1.411 71 G CA -0.209 44.893 45.100 0.002 0.000 1.130 71 G HN -0.099 8.192 8.290 0.002 0.000 0.701 72 I N -0.656 119.915 120.570 0.002 0.000 3.427 72 I HA -0.176 3.995 4.170 0.001 0.000 0.272 72 I C -0.880 175.238 176.117 0.001 0.000 1.285 72 I CA -0.018 61.283 61.300 0.001 0.000 1.300 72 I CB 0.067 38.068 38.000 0.001 0.000 1.378 72 I HN -0.292 7.919 8.210 0.002 0.000 0.634 73 V N -1.563 118.352 119.914 0.001 0.000 2.881 73 V HA 0.309 4.429 4.120 0.001 0.000 0.316 73 V C -0.636 175.459 176.094 0.001 0.000 1.070 73 V CA -2.381 59.920 62.300 0.001 0.000 0.976 73 V CB 1.467 33.291 31.823 0.001 0.000 1.038 73 V HN -0.424 7.767 8.190 0.001 0.000 0.446 74 V N 0.796 120.711 119.914 0.001 0.000 2.628 74 V HA 0.168 4.288 4.120 0.001 0.000 0.306 74 V C -0.676 175.419 176.094 0.001 0.000 1.045 74 V CA -1.711 60.590 62.300 0.001 0.000 0.905 74 V CB 1.832 33.655 31.823 0.001 0.000 0.997 74 V HN 0.089 8.280 8.190 0.001 0.000 0.436 75 E N 5.601 125.802 120.200 0.001 0.000 2.070 75 E HA 0.102 4.452 4.350 0.001 0.000 0.261 75 E C -1.563 175.037 176.600 0.001 0.000 0.926 75 E CA -0.822 55.578 56.400 0.001 0.000 0.760 75 E CB -0.179 29.521 29.700 0.001 0.000 1.133 75 E HN 0.180 8.541 8.360 0.001 0.000 0.420 76 D N 0.000 120.400 120.400 0.001 0.000 6.856 76 D HA 0.000 4.640 4.640 0.001 0.000 0.175 76 D CA 0.000 54.000 54.000 0.001 0.000 0.868 76 D CB 0.000 40.800 40.800 0.001 0.000 0.688 76 D HN 0.000 8.370 8.370 0.001 0.000 0.683